2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid

C27H33F2N5O2 — CID 146425780

About 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid

2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid (PubChem CID 146425780) has the molecular formula C27H33F2N5O2 and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid
• PubChem CID: 146425780
• Molecular Formula: C27H33F2N5O2
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.26
• IUPAC Name: 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid
• SMILES: Cn1ncc2cccc(C(C(=O)O)N3CCC(C(F)(F)CCCCc4ccc5c(n4)NCCC5)C3)c21
• InChI: InChI=1S/C27H33F2N5O2/c1-33-23-19(16-31-33)6-4-9-22(23)24(26(35)36)34-15-12-20(17-34)27(28,29)13-3-2-8-21-11-10-18-7-5-14-30-25(18)32-21/h4,6,9-11,16,20,24H,2-3,5,7-8,12-15,17H2,1H3,(H,30,32)(H,35,36)
• InChIKey: BXNXQSROJBVVFO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid?

The IUPAC name of 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid (CID 146425780) is 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid.

What is the SMILES notation for 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid?

The canonical SMILES for 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid is Cn1ncc2cccc(C(C(=O)O)N3CCC(C(F)(F)CCCCc4ccc5c(n4)NCCC5)C3)c21.

What is the InChIKey of 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid?

The InChIKey is BXNXQSROJBVVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O2/c1-33-23-19(16-31-33)6-4-9-22(23)24(26(35)36)34-15-12-20(17-34)27(28,29)13-3-2-8-21-11-10-18-7-5-14-30-25(18)32-21/h4,6,9-11,16,20,24H,2-3,5,7-8,12-15,17H2,1H3,(H,30,32)(H,35,36).

What are the key properties of 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid?

2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid has a molecular weight of 497.59 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid is sourced from PubChem (CID 146425780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).